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Pr2MgNi9

Alexandria ALEX

Alex-ID: agm005238482 · Space group: R3m (#160)

Basic Information

Formula
Pr2MgNi9
Alex-ID
agm005238482
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
174.83
ų
Cell a
8.5829
Å
Cell b
8.5829
Å
Cell c
8.5829
Å
α angle
33.85
°
β angle
33.85
°
γ angle
33.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2MgNi9
Pr
2.00 · 16.7%
Mg
1.00 · 8.3%
Ni
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.2812
eV/atom
Corrected total energy
-66.5915
eV
Raw total energy
-66.5915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
13.0434
Total magnetisation
1.2754
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

Pr3MgNi14 PrMgNi4

Computed at

2023-04-21 16:21:33.425623

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238482).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005238482
data_agm005238482
_cell_length_a     8.58287
_cell_length_b     8.58287
_cell_length_c     8.58287
_cell_angle_alpha  33.85096
_cell_angle_beta   33.85096
_cell_angle_gamma  33.85096
_cell_volume       174.82991
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.00400 0.00400 0.00400 1.00000
  Pr2 Pr 0.85670 0.85670 0.85670 1.00000
  Mg1 Mg 0.13831 0.13831 0.13831 1.00000
  Ni1 Ni 0.91883 0.41732 0.41732 1.00000
  Ni2 Ni 0.41732 0.91883 0.41732 1.00000
  Ni3 Ni 0.41732 0.41732 0.91883 1.00000
  Ni4 Ni 0.08435 0.58226 0.58226 1.00000
  Ni5 Ni 0.58226 0.08435 0.58226 1.00000
  Ni6 Ni 0.58226 0.58226 0.08435 1.00000
  Ni7 Ni 0.49910 0.49910 0.49910 1.00000
  Ni8 Ni 0.66688 0.66688 0.66688 1.00000
  Ni9 Ni 0.33266 0.33266 0.33266 1.00000
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